NPs Basic Information
|
Name |
(3,4-Dimethyl-5-oxodihydrofuran-2-ylidene)acetic acid, t-butyl ester
|
| Molecular Formula | C12H18O4 | |
| IUPAC Name* |
tert-butyl (2E)-2-(3,4-dimethyl-5-oxooxolan-2-ylidene)acetate
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|
| SMILES |
CC\1C(C(=O)O/C1=C/C(=O)OC(C)(C)C)C
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|
| InChI |
InChI=1S/C12H18O4/c1-7-8(2)11(14)15-9(7)6-10(13)16-12(3,4)5/h6-8H,1-5H3/b9-6+
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|
| InChIKey |
SCSWWOPGCUGMHR-RMKNXTFCSA-N
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|
| Synonyms |
(3,4-Dimethyl-5-oxodihydrofuran-2-ylidene)acetic acid, t-butyl ester; tert-Butyl (2E)-(3,4-dimethyl-5-oxodihydro-2(3H)-furanylidene)ethanoate #
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|
| CAS | NA | |
| PubChem CID | 5373354 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 226.27 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.509 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.584 | MDCK Permeability: | 0.00003470 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.705 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.296 | Plasma Protein Binding (PPB): | 92.73% |
| Volume Distribution (VD): | 0.535 | Fu: | 12.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.103 | CYP1A2-substrate: | 0.311 |
| CYP2C19-inhibitor: | 0.073 | CYP2C19-substrate: | 0.753 |
| CYP2C9-inhibitor: | 0.223 | CYP2C9-substrate: | 0.679 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.344 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.233 |
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ADMET: Excretion
| Clearance (CL): | 13.36 | Half-life (T1/2): | 0.874 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.805 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.124 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.663 | Carcinogencity: | 0.844 |
| Eye Corrosion: | 0.971 | Eye Irritation: | 0.478 |
| Respiratory Toxicity: | 0.318 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004901 |  |
0.257 | D0FM2P |  |
0.212 | ||
| ENC001244 |  |
0.250 | D0H0ND |  |
0.206 | ||
| ENC004533 |  |
0.240 | D06YPU |  |
0.194 | ||
| ENC002880 |  |
0.232 | D02LTL |  |
0.188 | ||
| ENC005657 |  |
0.230 | D0X4ZR |  |
0.186 | ||
| ENC001727 |  |
0.226 | D0K7LU |  |
0.184 | ||
| ENC006024 |  |
0.224 | D08HDY |  |
0.183 | ||
| ENC002805 |  |
0.222 | D0W5LS |  |
0.183 | ||
| ENC003160 |  |
0.221 | D0X7JN |  |
0.179 | ||
| ENC002263 |  |
0.220 | D01JFT |  |
0.178 | ||